============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 10 0.900 5.559 5.716 -2.068 -99.200 -91.000 PHE 14 1.000 13.143 -7.995 -7.049 -99.200 -91.000 PHE 16 1.000 5.061 -10.394 3.038 -99.200 -91.000 PHE 33 1.000 -2.592 6.330 -7.375 -99.200 -91.000 TRP 42 1.040 1.136 -4.185 9.688 -99.200 -91.000 TRP6 42 1.020 1.240 -5.577 7.786 -99.200 -91.000 PHE 47 1.000 -3.123 -2.524 -8.277 -99.200 -91.000 TYR 58 0.840 9.706 -6.761 1.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA18 GLY 1 HA2 -0.00 -0.13 0.22 -0.51 4.01 3.59 2dmoA18 GLY 1 HA3 -0.00 0.02 0.18 -0.51 4.01 3.70 2dmoA18 SER 2 H -0.00 -0.02 0.15 -0.55 8.46 8.04 2dmoA18 SER 2 HA -0.00 0.27 0.90 -0.75 4.49 4.91 2dmoA18 SER 2 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.93 2dmoA18 SER 2 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 2dmoA18 SER 3 H -0.00 -0.06 0.13 -0.55 8.46 7.98 2dmoA18 SER 3 HA 0.00 0.04 0.30 -0.75 4.49 4.08 2dmoA18 SER 3 HB2 0.00 0.17 0.18 -0.04 3.95 4.26 2dmoA18 SER 3 HB3 0.00 -0.00 0.12 -0.04 3.93 4.00 2dmoA18 GLY 4 H -0.00 -0.08 -0.10 -0.55 8.43 7.70 2dmoA18 GLY 4 HA2 0.00 0.24 0.82 -0.51 4.01 4.56 2dmoA18 GLY 4 HA3 -0.00 -0.05 0.26 -0.51 4.01 3.71 2dmoA18 SER 5 H -0.01 -0.02 0.12 -0.55 8.46 8.01 2dmoA18 SER 5 HA 0.00 0.22 0.72 -0.75 4.49 4.67 2dmoA18 SER 5 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.90 2dmoA18 SER 5 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 2dmoA18 SER 6 H 0.00 0.28 0.22 -0.55 8.46 8.41 2dmoA18 SER 6 HA -0.00 0.04 0.43 -0.75 4.49 4.19 2dmoA18 SER 6 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2dmoA18 SER 6 HB3 0.01 0.14 -0.06 -0.04 3.93 3.99 2dmoA18 GLY 7 H 0.04 0.24 0.20 -0.55 8.43 8.36 2dmoA18 GLY 7 HA2 0.10 0.36 0.57 -0.51 4.01 4.53 2dmoA18 GLY 7 HA3 0.09 -0.05 0.22 -0.51 4.01 3.76 2dmoA18 GLU 8 H 0.23 0.19 0.14 -0.55 8.60 8.62 2dmoA18 GLU 8 HA 0.19 0.11 0.82 -0.75 4.29 4.64 2dmoA18 GLU 8 HB2 0.19 0.02 0.09 -0.04 2.09 2.35 2dmoA18 GLU 8 HB3 0.24 0.06 -0.01 -0.04 1.99 2.24 2dmoA18 GLU 8 HG2 0.11 -0.01 -0.56 -0.04 2.34 1.84 2dmoA18 GLU 8 HG3 0.12 -0.02 -0.09 -0.04 2.34 2.31 2dmoA18 ALA 9 H 0.16 0.15 0.11 -0.55 8.40 8.27 2dmoA18 ALA 9 HA -0.14 0.11 0.40 -0.75 4.34 3.96 2dmoA18 ALA 9 HB3 -0.11 0.01 0.02 -0.04 1.41 1.30 2dmoA18 HIS 10 H 0.03 0.37 0.38 -0.55 8.41 8.64 2dmoA18 HIS 10 HA -0.02 0.05 1.07 -0.75 4.63 4.97 2dmoA18 HIS 10 HB2 -0.01 0.06 0.08 -0.04 3.26 3.36 2dmoA18 HIS 10 HB3 -0.01 -0.03 -0.06 -0.04 3.20 3.06 2dmoA18 HIS 10 HD2 -0.00 -0.05 -0.49 -0.04 6.97 6.38 2dmoA18 HIS 10 HE1 0.03 -0.02 -0.12 -0.04 7.75 7.59 2dmoA18 ARG 11 H -0.00 0.74 0.36 -0.55 8.46 9.00 2dmoA18 ARG 11 HA 0.00 0.36 0.93 -0.75 4.34 4.89 2dmoA18 ARG 11 HB2 -0.02 -0.02 0.02 -0.04 1.90 1.84 2dmoA18 ARG 11 HB3 -0.01 -0.03 0.12 -0.04 1.80 1.84 2dmoA18 ARG 11 HG2 0.01 -0.00 -0.24 -0.04 1.67 1.39 2dmoA18 ARG 11 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 2dmoA18 ARG 11 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 2dmoA18 ARG 11 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2dmoA18 VAL 12 H 0.01 0.41 0.29 -0.55 8.24 8.40 2dmoA18 VAL 12 HA 0.04 0.18 0.63 -0.75 4.13 4.22 2dmoA18 VAL 12 HB -0.00 -0.15 0.23 -0.04 2.12 2.16 2dmoA18 VAL 12 HG13 0.04 0.03 -0.13 -0.04 0.97 0.86 2dmoA18 VAL 12 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 2dmoA18 LEU 13 H 0.03 0.43 0.13 -0.55 8.37 8.41 2dmoA18 LEU 13 HA -0.04 0.06 0.81 -0.75 4.35 4.41 2dmoA18 LEU 13 HB2 -0.15 0.01 0.00 -0.04 1.64 1.46 2dmoA18 LEU 13 HB3 -0.33 0.03 -0.01 -0.04 1.64 1.28 2dmoA18 LEU 13 HG -0.05 0.05 -0.20 -0.04 1.64 1.40 2dmoA18 LEU 13 HD13 -0.14 0.01 -0.12 -0.04 0.93 0.64 2dmoA18 LEU 13 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 2dmoA18 PHE 14 H 0.09 0.11 0.13 -0.55 8.34 8.11 2dmoA18 PHE 14 HA 0.06 0.01 0.31 -0.75 4.62 4.24 2dmoA18 PHE 14 HB2 0.03 0.02 0.01 -0.04 3.15 3.17 2dmoA18 PHE 14 HB3 0.02 -0.00 0.11 -0.04 3.06 3.15 2dmoA18 PHE 14 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 2dmoA18 PHE 14 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2dmoA18 PHE 14 HZ -0.00 0.00 -0.00 -0.04 7.32 7.28 2dmoA18 GLY 15 H 0.21 0.10 0.01 -0.55 8.43 8.20 2dmoA18 GLY 15 HA2 0.25 0.00 0.36 -0.51 4.01 4.10 2dmoA18 GLY 15 HA3 0.37 0.15 0.53 -0.51 4.01 4.55 2dmoA18 PHE 16 H 0.27 0.32 0.11 -0.55 8.34 8.48 2dmoA18 PHE 16 HA -0.11 0.15 0.99 -0.75 4.62 4.90 2dmoA18 PHE 16 HB2 -0.98 -0.00 -0.01 -0.04 3.15 2.12 2dmoA18 PHE 16 HB3 -0.74 0.04 0.15 -0.04 3.06 2.47 2dmoA18 PHE 16 HD2 -0.18 0.03 -0.04 -0.04 7.28 7.04 2dmoA18 PHE 16 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 2dmoA18 PHE 16 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 2dmoA18 VAL 17 H -0.54 0.17 0.07 -0.55 8.24 7.39 2dmoA18 VAL 17 HA -0.14 0.27 0.91 -0.75 4.13 4.42 2dmoA18 VAL 17 HB -0.09 0.01 -0.02 -0.04 2.12 1.98 2dmoA18 VAL 17 HG13 -0.20 -0.00 0.13 -0.04 0.97 0.85 2dmoA18 VAL 17 HG23 -0.10 -0.00 -0.06 -0.04 0.95 0.75 2dmoA18 PRO 18 HA -0.14 0.00 0.34 -0.51 4.44 4.13 2dmoA18 PRO 18 HB2 0.14 0.08 0.07 -0.04 2.28 2.52 2dmoA18 PRO 18 HB3 0.41 -0.06 0.08 -0.04 2.02 2.40 2dmoA18 PRO 18 HG2 0.05 0.27 0.21 -0.04 2.03 2.52 2dmoA18 PRO 18 HG3 0.19 -0.03 0.13 -0.04 2.03 2.28 2dmoA18 PRO 18 HD2 -0.03 0.09 0.26 -0.04 3.68 3.95 2dmoA18 PRO 18 HD3 0.09 0.14 -0.22 -0.04 3.65 3.63 2dmoA18 GLU 19 H -0.13 0.34 0.23 -0.55 8.60 8.49 2dmoA18 GLU 19 HA -0.03 0.19 0.79 -0.75 4.29 4.49 2dmoA18 GLU 19 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 2dmoA18 GLU 19 HB3 -0.05 -0.02 -0.06 -0.04 1.99 1.81 2dmoA18 GLU 19 HG2 -0.11 0.13 0.11 -0.04 2.34 2.44 2dmoA18 GLU 19 HG3 -0.08 -0.04 0.25 -0.04 2.34 2.43 2dmoA18 THR 20 H -0.01 0.67 0.02 -0.55 8.28 8.41 2dmoA18 THR 20 HA -0.01 0.09 0.55 -0.75 4.39 4.27 2dmoA18 THR 20 HB -0.01 -0.19 0.02 -0.04 4.32 4.10 2dmoA18 THR 20 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 2dmoA18 LYS 21 H -0.01 0.08 0.10 -0.55 8.42 8.03 2dmoA18 LYS 21 HA -0.01 0.10 0.37 -0.75 4.32 4.02 2dmoA18 LYS 21 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 2dmoA18 LYS 21 HB3 -0.03 -0.15 0.18 -0.04 1.79 1.76 2dmoA18 LYS 21 HG2 -0.02 0.07 -0.26 -0.04 1.46 1.20 2dmoA18 LYS 21 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 2dmoA18 LYS 21 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 2dmoA18 LYS 21 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2dmoA18 LYS 21 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2dmoA18 LYS 21 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.95 2dmoA18 GLU 22 H -0.04 -0.03 -0.04 -0.55 8.60 7.95 2dmoA18 GLU 22 HA -0.05 0.12 0.44 -0.75 4.29 4.04 2dmoA18 GLU 22 HB2 -0.10 -0.06 0.14 -0.04 2.09 2.02 2dmoA18 GLU 22 HB3 -0.16 0.01 0.00 -0.04 1.99 1.80 2dmoA18 GLU 22 HG2 -0.09 0.03 0.00 -0.04 2.34 2.24 2dmoA18 GLU 22 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 2dmoA18 GLU 23 H -0.08 -0.05 -0.06 -0.55 8.60 7.86 2dmoA18 GLU 23 HA -0.04 -0.17 0.55 -0.75 4.29 3.88 2dmoA18 GLU 23 HB2 0.03 -0.12 -0.09 -0.04 2.09 1.88 2dmoA18 GLU 23 HB3 0.11 0.24 0.08 -0.04 1.99 2.38 2dmoA18 GLU 23 HG2 -0.30 -0.02 -0.00 -0.04 2.34 1.98 2dmoA18 GLU 23 HG3 -0.12 -0.14 0.03 -0.04 2.34 2.07 2dmoA18 LEU 24 H 0.03 -0.06 0.23 -0.55 8.37 8.02 2dmoA18 LEU 24 HA 0.02 0.16 0.62 -0.75 4.35 4.39 2dmoA18 LEU 24 HB2 0.05 0.12 -0.06 -0.04 1.64 1.70 2dmoA18 LEU 24 HB3 0.05 -0.12 -0.08 -0.04 1.64 1.45 2dmoA18 LEU 24 HG 0.02 0.13 -0.36 -0.04 1.64 1.39 2dmoA18 LEU 24 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 2dmoA18 LEU 24 HD23 0.14 -0.02 -0.19 -0.04 0.89 0.78 2dmoA18 GLN 25 H 0.02 0.08 0.18 -0.55 8.47 8.20 2dmoA18 GLN 25 HA -0.03 0.23 0.59 -0.75 4.36 4.39 2dmoA18 GLN 25 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.11 2dmoA18 GLN 25 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 2dmoA18 GLN 25 HG2 -0.05 0.08 -0.24 -0.04 2.40 2.16 2dmoA18 GLN 25 HG3 -0.05 -0.03 -0.20 -0.04 2.39 2.07 2dmoA18 GLN 25 HE21 -0.02 0.03 -0.27 -0.04 6.97 6.67 2dmoA18 GLN 25 HE22 -0.00 -0.03 -0.12 -0.04 7.69 7.50 2dmoA18 VAL 26 H -0.07 0.21 0.12 -0.55 8.24 7.95 2dmoA18 VAL 26 HA -0.32 0.15 0.81 -0.75 4.13 4.02 2dmoA18 VAL 26 HB -0.21 -0.00 -0.01 -0.04 2.12 1.86 2dmoA18 VAL 26 HG13 -0.25 0.01 -0.35 -0.04 0.97 0.33 2dmoA18 VAL 26 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.83 2dmoA18 MET 27 H -0.23 0.09 0.08 -0.55 8.47 7.87 2dmoA18 MET 27 HA -0.03 0.21 0.75 -0.75 4.52 4.70 2dmoA18 MET 27 HB2 -0.04 -0.07 0.02 -0.04 2.15 2.02 2dmoA18 MET 27 HB3 -0.00 0.12 -0.08 -0.04 2.03 2.02 2dmoA18 MET 27 HG2 0.00 0.03 -0.01 -0.04 2.63 2.61 2dmoA18 MET 27 HG3 -0.02 0.01 -0.16 -0.04 2.56 2.35 2dmoA18 MET 27 HE3 0.04 0.01 -0.03 -0.04 2.10 2.07 2dmoA18 PRO 28 HA 0.09 0.05 0.32 -0.51 4.44 4.39 2dmoA18 PRO 28 HB2 0.11 0.05 0.03 -0.04 2.28 2.43 2dmoA18 PRO 28 HB3 0.16 -0.04 0.07 -0.04 2.02 2.17 2dmoA18 PRO 28 HG2 0.02 0.05 0.13 -0.04 2.03 2.20 2dmoA18 PRO 28 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2dmoA18 PRO 28 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2dmoA18 PRO 28 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 2dmoA18 GLY 29 H 0.06 0.46 0.31 -0.55 8.43 8.70 2dmoA18 GLY 29 HA2 0.04 0.06 0.39 -0.51 4.01 3.98 2dmoA18 GLY 29 HA3 0.05 0.09 0.66 -0.51 4.01 4.29 2dmoA18 ASN 30 H -0.00 0.14 0.12 -0.55 8.53 8.24 2dmoA18 ASN 30 HA 0.02 0.19 0.74 -0.75 4.76 4.96 2dmoA18 ASN 30 HB2 -0.11 0.19 0.10 -0.04 2.88 3.01 2dmoA18 ASN 30 HB3 -0.11 -0.03 0.03 -0.04 2.79 2.64 2dmoA18 ASN 30 HD21 0.10 0.03 -0.02 -0.04 7.03 7.09 2dmoA18 ASN 30 HD22 -0.07 0.01 0.02 -0.04 7.74 7.65 2dmoA18 ILE 31 H 0.07 0.15 0.13 -0.55 8.25 8.05 2dmoA18 ILE 31 HA -0.05 0.44 1.09 -0.75 4.18 4.91 2dmoA18 ILE 31 HB -0.05 -0.04 0.19 -0.04 1.89 1.95 2dmoA18 ILE 31 HG12 0.00 -0.03 -0.18 -0.04 1.49 1.24 2dmoA18 ILE 31 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.08 2dmoA18 ILE 31 HG23 -0.23 -0.01 -0.08 -0.04 0.93 0.57 2dmoA18 ILE 31 HD13 -0.03 0.05 -0.22 -0.04 0.88 0.64 2dmoA18 VAL 32 H -0.05 0.48 0.25 -0.55 8.24 8.38 2dmoA18 VAL 32 HA 0.05 0.23 1.04 -0.75 4.13 4.69 2dmoA18 VAL 32 HB 0.07 -0.02 -0.07 -0.04 2.12 2.06 2dmoA18 VAL 32 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 2dmoA18 VAL 32 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 2dmoA18 PHE 33 H 0.16 0.37 0.26 -0.55 8.34 8.58 2dmoA18 PHE 33 HA 0.10 0.16 0.48 -0.75 4.62 4.60 2dmoA18 PHE 33 HB2 0.07 -0.00 0.17 -0.04 3.15 3.34 2dmoA18 PHE 33 HB3 0.06 -0.01 -0.05 -0.04 3.06 3.01 2dmoA18 PHE 33 HD2 0.07 -0.01 -0.08 -0.04 7.28 7.21 2dmoA18 PHE 33 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.34 2dmoA18 PHE 33 HZ 0.03 0.01 -0.04 -0.04 7.32 7.29 2dmoA18 VAL 34 H 0.17 0.67 0.33 -0.55 8.24 8.86 2dmoA18 VAL 34 HA 0.05 0.09 0.69 -0.75 4.13 4.21 2dmoA18 VAL 34 HB -0.04 -0.00 0.12 -0.04 2.12 2.16 2dmoA18 VAL 34 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 2dmoA18 VAL 34 HG23 -0.26 -0.01 -0.11 -0.04 0.95 0.52 2dmoA18 LEU 35 H 0.06 0.66 0.41 -0.55 8.37 8.95 2dmoA18 LEU 35 HA 0.06 0.15 0.70 -0.75 4.35 4.50 2dmoA18 LEU 35 HB2 0.04 -0.09 0.26 -0.04 1.64 1.81 2dmoA18 LEU 35 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 2dmoA18 LEU 35 HG 0.08 0.07 0.01 -0.04 1.64 1.75 2dmoA18 LEU 35 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.83 2dmoA18 LEU 35 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2dmoA18 LYS 36 H 0.03 0.17 0.26 -0.55 8.42 8.34 2dmoA18 LYS 36 HA 0.02 0.24 0.85 -0.75 4.32 4.68 2dmoA18 LYS 36 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 2dmoA18 LYS 36 HB3 0.03 -0.03 0.21 -0.04 1.79 1.96 2dmoA18 LYS 36 HG2 0.02 0.02 -0.38 -0.04 1.46 1.08 2dmoA18 LYS 36 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 2dmoA18 LYS 36 HD2 0.02 -0.07 0.08 -0.04 1.69 1.68 2dmoA18 LYS 36 HD3 0.02 0.13 0.07 -0.04 1.68 1.86 2dmoA18 LYS 36 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2dmoA18 LYS 36 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2dmoA18 LYS 37 H 0.02 0.15 0.16 -0.55 8.42 8.19 2dmoA18 LYS 37 HA 0.02 0.16 0.90 -0.75 4.32 4.64 2dmoA18 LYS 37 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 2dmoA18 LYS 37 HB3 0.01 -0.03 0.10 -0.04 1.79 1.82 2dmoA18 LYS 37 HG2 0.00 0.01 -0.31 -0.04 1.46 1.11 2dmoA18 LYS 37 HG3 0.01 0.04 -0.07 -0.04 1.46 1.40 2dmoA18 LYS 37 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 2dmoA18 LYS 37 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 2dmoA18 LYS 37 HE2 -0.08 0.00 -0.09 -0.04 2.99 2.79 2dmoA18 LYS 37 HE3 -0.06 0.04 -0.17 -0.04 2.99 2.76 2dmoA18 GLY 38 H 0.03 0.18 0.07 -0.55 8.43 8.16 2dmoA18 GLY 38 HA2 0.07 0.21 0.87 -0.51 4.01 4.65 2dmoA18 GLY 38 HA3 0.13 0.11 0.26 -0.51 4.01 4.00 2dmoA18 ASN 39 H 0.07 0.22 0.17 -0.55 8.53 8.43 2dmoA18 ASN 39 HA 0.01 0.19 0.61 -0.75 4.76 4.81 2dmoA18 ASN 39 HB2 0.04 -0.02 0.15 -0.04 2.88 3.01 2dmoA18 ASN 39 HB3 0.02 0.06 0.03 -0.04 2.79 2.86 2dmoA18 ASN 39 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 2dmoA18 ASN 39 HD22 0.01 0.03 0.00 -0.04 7.74 7.75 2dmoA18 ASP 40 H 0.09 0.05 -0.04 -0.55 8.40 7.96 2dmoA18 ASP 40 HA -0.04 0.26 0.69 -0.75 4.63 4.78 2dmoA18 ASP 40 HB2 0.30 -0.03 0.06 -0.04 2.71 3.01 2dmoA18 ASP 40 HB3 0.04 0.07 0.15 -0.04 2.70 2.91 2dmoA18 ASN 41 H -0.07 0.27 -0.87 -0.55 8.53 7.31 2dmoA18 ASN 41 HA -0.14 0.06 0.22 -0.75 4.76 4.15 2dmoA18 ASN 41 HB2 -0.22 0.05 -0.16 -0.04 2.88 2.51 2dmoA18 ASN 41 HB3 -0.50 0.25 0.14 -0.04 2.79 2.64 2dmoA18 ASN 41 HD21 -0.54 0.15 0.13 -0.04 7.03 6.73 2dmoA18 ASN 41 HD22 -0.23 -0.12 0.07 -0.04 7.74 7.42 2dmoA18 TRP 42 H 0.07 -0.06 -0.38 -0.55 7.97 7.06 2dmoA18 TRP 42 HA -0.02 0.30 0.86 -0.75 4.62 5.00 2dmoA18 TRP 42 HB2 -0.01 -0.17 -0.01 -0.04 3.23 3.00 2dmoA18 TRP 42 HB3 -0.01 0.04 -0.06 -0.04 3.23 3.17 2dmoA18 TRP 42 HD1 -0.01 -0.11 -0.09 -0.04 7.22 6.96 2dmoA18 TRP 42 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.07 2dmoA18 TRP 42 HE3 -0.01 0.01 -0.17 -0.04 7.59 7.38 2dmoA18 TRP 42 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.31 2dmoA18 TRP 42 HZ3 0.01 0.03 -0.28 -0.04 7.13 6.85 2dmoA18 TRP 42 HH2 0.01 0.00 -0.07 -0.04 7.19 7.09 2dmoA18 ALA 43 H 0.18 0.56 0.17 -0.55 8.40 8.77 2dmoA18 ALA 43 HA 0.09 0.09 0.66 -0.75 4.34 4.43 2dmoA18 ALA 43 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 2dmoA18 THR 44 H 0.06 0.28 0.10 -0.55 8.28 8.17 2dmoA18 THR 44 HA 0.06 0.37 0.95 -0.75 4.39 5.02 2dmoA18 THR 44 HB 0.04 -0.18 0.26 -0.04 4.32 4.40 2dmoA18 THR 44 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 2dmoA18 VAL 45 H 0.07 0.36 0.23 -0.55 8.24 8.35 2dmoA18 VAL 45 HA 0.08 0.20 0.94 -0.75 4.13 4.60 2dmoA18 VAL 45 HB 0.08 -0.07 -0.11 -0.04 2.12 1.98 2dmoA18 VAL 45 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.63 2dmoA18 VAL 45 HG23 0.07 0.01 -0.23 -0.04 0.95 0.76 2dmoA18 MET 46 H 0.17 0.28 0.20 -0.55 8.47 8.58 2dmoA18 MET 46 HA 0.14 0.38 0.96 -0.75 4.52 5.24 2dmoA18 MET 46 HB2 0.21 0.04 0.11 -0.04 2.15 2.47 2dmoA18 MET 46 HB3 0.15 -0.11 -0.06 -0.04 2.03 1.96 2dmoA18 MET 46 HG2 0.08 0.07 -0.13 -0.04 2.63 2.61 2dmoA18 MET 46 HG3 0.08 0.02 -0.26 -0.04 2.56 2.36 2dmoA18 MET 46 HE3 0.03 -0.02 -0.19 -0.04 2.10 1.88 2dmoA18 PHE 47 H 0.20 0.73 0.21 -0.55 8.34 8.92 2dmoA18 PHE 47 HA 0.10 0.06 0.83 -0.75 4.62 4.86 2dmoA18 PHE 47 HB2 0.05 -0.01 -0.26 -0.04 3.15 2.89 2dmoA18 PHE 47 HB3 0.04 0.09 0.05 -0.04 3.06 3.19 2dmoA18 PHE 47 HD2 0.03 0.07 0.04 -0.04 7.28 7.38 2dmoA18 PHE 47 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2dmoA18 PHE 47 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 2dmoA18 ASN 48 H -0.30 0.17 0.15 -0.55 8.53 8.00 2dmoA18 ASN 48 HA -0.18 0.03 0.35 -0.75 4.76 4.21 2dmoA18 ASN 48 HB2 -0.32 -0.04 -0.20 -0.04 2.88 2.28 2dmoA18 ASN 48 HB3 -0.04 0.17 0.25 -0.04 2.79 3.12 2dmoA18 ASN 48 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 2dmoA18 ASN 48 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 2dmoA18 GLY 49 H -0.01 0.01 -0.16 -0.55 8.43 7.74 2dmoA18 GLY 49 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2dmoA18 GLY 49 HA3 -0.01 0.09 0.39 -0.51 4.01 3.97 2dmoA18 GLN 50 H 0.06 0.01 -0.51 -0.55 8.47 7.48 2dmoA18 GLN 50 HA 0.03 0.13 0.93 -0.75 4.36 4.70 2dmoA18 GLN 50 HB2 0.09 0.19 0.11 -0.04 2.15 2.49 2dmoA18 GLN 50 HB3 0.05 0.07 0.04 -0.04 2.02 2.13 2dmoA18 GLN 50 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 2dmoA18 GLN 50 HG3 0.02 0.17 -0.38 -0.04 2.39 2.16 2dmoA18 GLN 50 HE21 0.07 0.16 0.06 -0.04 6.97 7.21 2dmoA18 GLN 50 HE22 0.06 -0.08 0.02 -0.04 7.69 7.65 2dmoA18 LYS 51 H 0.03 0.13 0.16 -0.55 8.42 8.19 2dmoA18 LYS 51 HA 0.06 0.29 0.87 -0.75 4.32 4.79 2dmoA18 LYS 51 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 2dmoA18 LYS 51 HB3 0.02 -0.00 0.04 -0.04 1.79 1.80 2dmoA18 LYS 51 HG2 0.02 -0.01 0.11 -0.04 1.46 1.54 2dmoA18 LYS 51 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 2dmoA18 LYS 51 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2dmoA18 LYS 51 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2dmoA18 LYS 51 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2dmoA18 LYS 51 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2dmoA18 GLY 52 H 0.04 0.35 0.32 -0.55 8.43 8.60 2dmoA18 GLY 52 HA2 -0.01 0.14 0.44 -0.51 4.01 4.07 2dmoA18 GLY 52 HA3 0.03 0.08 0.41 -0.51 4.01 4.01 2dmoA18 LEU 53 H -0.04 0.20 0.11 -0.55 8.37 8.10 2dmoA18 LEU 53 HA 0.08 0.30 0.96 -0.75 4.35 4.93 2dmoA18 LEU 53 HB2 -0.33 -0.07 0.00 -0.04 1.64 1.20 2dmoA18 LEU 53 HB3 -0.35 0.01 -0.10 -0.04 1.64 1.16 2dmoA18 LEU 53 HG -0.11 -0.01 -0.30 -0.04 1.64 1.18 2dmoA18 LEU 53 HD13 -0.44 -0.01 -0.10 -0.04 0.93 0.34 2dmoA18 LEU 53 HD23 0.04 -0.01 -0.25 -0.04 0.89 0.63 2dmoA18 VAL 54 H 0.33 0.49 0.26 -0.55 8.24 8.77 2dmoA18 VAL 54 HA 0.46 0.15 0.67 -0.75 4.13 4.65 2dmoA18 VAL 54 HB 0.13 0.08 -0.05 -0.04 2.12 2.24 2dmoA18 VAL 54 HG13 0.12 0.00 -0.07 -0.04 0.97 0.98 2dmoA18 VAL 54 HG23 0.10 -0.01 -0.17 -0.04 0.95 0.82 2dmoA18 PRO 55 HA -0.36 0.35 0.62 -0.51 4.44 4.55 2dmoA18 PRO 55 HB2 -0.15 -0.09 0.11 -0.04 2.28 2.11 2dmoA18 PRO 55 HB3 -0.55 0.08 0.15 -0.04 2.02 1.65 2dmoA18 PRO 55 HG2 -0.09 0.07 0.17 -0.04 2.03 2.14 2dmoA18 PRO 55 HG3 -0.48 0.04 0.10 -0.04 2.03 1.65 2dmoA18 PRO 55 HD2 0.17 0.18 0.21 -0.04 3.68 4.19 2dmoA18 PRO 55 HD3 0.18 0.12 0.17 -0.04 3.65 4.08 2dmoA18 CYS 56 H -0.09 0.26 0.20 -0.55 8.50 8.33 2dmoA18 CYS 56 HA -0.01 0.11 0.23 -0.75 4.58 4.16 2dmoA18 CYS 56 HB2 -0.02 -0.03 0.04 -0.04 2.97 2.92 2dmoA18 CYS 56 HB3 -0.05 -0.05 0.04 -0.04 2.97 2.86 2dmoA18 ASN 57 H -0.06 0.04 -0.30 -0.55 8.53 7.66 2dmoA18 ASN 57 HA -0.05 0.08 0.37 -0.75 4.76 4.40 2dmoA18 ASN 57 HB2 -0.07 -0.05 0.09 -0.04 2.88 2.80 2dmoA18 ASN 57 HB3 0.07 0.04 -0.05 -0.04 2.79 2.80 2dmoA18 ASN 57 HD21 -0.14 -0.01 0.05 -0.04 7.03 6.89 2dmoA18 ASN 57 HD22 -0.20 0.06 0.10 -0.04 7.74 7.66 2dmoA18 TYR 58 H 0.18 0.37 -0.59 -0.55 8.29 7.69 2dmoA18 TYR 58 HA -0.07 0.14 0.74 -0.75 4.56 4.63 2dmoA18 TYR 58 HB2 -0.02 0.12 0.18 -0.04 3.06 3.30 2dmoA18 TYR 58 HB3 -0.00 0.02 0.27 -0.04 2.98 3.23 2dmoA18 TYR 58 HD2 -0.07 -0.03 -0.06 -0.04 7.15 6.96 2dmoA18 TYR 58 HE2 -0.06 -0.05 -0.07 -0.04 6.85 6.63 2dmoA18 LEU 59 H -0.00 0.41 -0.44 -0.55 8.37 7.78 2dmoA18 LEU 59 HA 0.05 0.10 0.74 -0.75 4.35 4.48 2dmoA18 LEU 59 HB2 0.03 0.13 -0.05 -0.04 1.64 1.71 2dmoA18 LEU 59 HB3 0.10 -0.10 -0.06 -0.04 1.64 1.55 2dmoA18 LEU 59 HG 0.06 0.06 -0.72 -0.04 1.64 1.00 2dmoA18 LEU 59 HD13 -0.02 -0.04 -0.23 -0.04 0.93 0.60 2dmoA18 LEU 59 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 2dmoA18 GLU 60 H 0.09 0.34 0.20 -0.55 8.60 8.68 2dmoA18 GLU 60 HA 0.04 0.21 0.86 -0.75 4.29 4.65 2dmoA18 GLU 60 HB2 -0.02 0.04 -0.13 -0.04 2.09 1.93 2dmoA18 GLU 60 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 2dmoA18 GLU 60 HG2 -0.03 -0.05 -0.09 -0.04 2.34 2.13 2dmoA18 GLU 60 HG3 -0.04 0.10 -0.19 -0.04 2.34 2.17 2dmoA18 PRO 61 HA -0.97 0.08 0.48 -0.51 4.44 3.52 2dmoA18 PRO 61 HB2 -0.12 0.03 0.01 -0.04 2.28 2.16 2dmoA18 PRO 61 HB3 -0.06 0.03 0.07 -0.04 2.02 2.01 2dmoA18 PRO 61 HG2 -0.05 0.02 0.16 -0.04 2.03 2.12 2dmoA18 PRO 61 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2dmoA18 PRO 61 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 2dmoA18 PRO 61 HD3 0.06 0.17 0.14 -0.04 3.65 3.98 2dmoA18 VAL 62 H -0.37 0.27 0.36 -0.55 8.24 7.95 2dmoA18 VAL 62 HA -0.08 0.05 0.47 -0.75 4.13 3.81 2dmoA18 VAL 62 HB -0.09 0.06 0.09 -0.04 2.12 2.13 2dmoA18 VAL 62 HG13 -0.04 0.00 -0.20 -0.04 0.97 0.69 2dmoA18 VAL 62 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 2dmoA18 SER 63 H -0.06 0.25 0.25 -0.55 8.46 8.36 2dmoA18 SER 63 HA -0.03 0.11 0.90 -0.75 4.49 4.71 2dmoA18 SER 63 HB2 -0.04 0.07 -0.02 -0.04 3.95 3.91 2dmoA18 SER 63 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 2dmoA18 GLY 64 H -0.01 0.12 0.07 -0.55 8.43 8.07 2dmoA18 GLY 64 HA2 -0.01 0.02 0.29 -0.51 4.01 3.81 2dmoA18 GLY 64 HA3 -0.01 0.19 0.87 -0.51 4.01 4.55 2dmoA18 PRO 65 HA 0.01 0.05 0.45 -0.51 4.44 4.44 2dmoA18 PRO 65 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 2dmoA18 PRO 65 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 2dmoA18 PRO 65 HG2 0.01 0.05 0.17 -0.04 2.03 2.22 2dmoA18 PRO 65 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 2dmoA18 PRO 65 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 2dmoA18 PRO 65 HD3 0.00 -0.00 0.23 -0.04 3.65 3.83 2dmoA18 SER 66 H 0.01 0.25 0.20 -0.55 8.46 8.37 2dmoA18 SER 66 HA 0.01 -0.02 0.45 -0.75 4.49 4.17 2dmoA18 SER 66 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2dmoA18 SER 66 HB3 0.00 0.12 -0.45 -0.04 3.93 3.56 2dmoA18 SER 67 H 0.01 0.11 0.13 -0.55 8.46 8.15 2dmoA18 SER 67 HA 0.01 0.07 0.54 -0.75 4.49 4.36 2dmoA18 SER 67 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 2dmoA18 SER 67 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 2dmoA18 GLY 68 H 0.01 0.16 0.10 -0.55 8.43 8.15 2dmoA18 GLY 68 HA2 0.01 0.03 0.15 -0.51 4.01 3.68 2dmoA18 GLY 68 HA3 0.01 0.25 0.60 -0.51 4.01 4.35